4EMW
Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor EtVC-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.036, 64.885, 94.392 |
| Unit cell angles | 90.00, 104.77, 90.00 |
Refinement procedure
| Resolution | 91.280 - 2.390 |
| R-factor | 0.167 |
| Rwork | 0.164 |
| R-free | 0.21841 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.816 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 91.280 | 50.000 | 2.440 |
| High resolution limit [Å] | 2.390 | 6.510 | 2.400 |
| Rmerge | 0.204 | 0.105 | 0.401 |
| Number of reflections | 34628 | ||
| <I/σ(I)> | 14.4 | ||
| Completeness [%] | 98.1 | 99.3 | 97 |
| Redundancy | 7.3 | 7.2 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | PEG 400, magnesium chloride, HEPES, NADP+, pH 7.2, Vapor Diffusion, Sitting Drop, temperature 293K, EtVC-CoA, VAPOR DIFFUSION, SITTING DROP |
